N-[(5-bromo-2-fluorophenyl)methyl]piperazine-1-carboxamide

C12H15BrFN3O — CID 115171561

IUPACN-[(5-bromo-2-fluorophenyl)methyl]piperazine-1-carboxamide
SMILESO=C(NCc1cc(Br)ccc1F)N1CCNCC1
InChIInChI=1S/C12H15BrFN3O/c13-10-1-2-11(14)9(7-10)8-16-12(18)17-5-3-15-4-6-17/h1-2,7,15H,3-6,8H2,(H,16,18)
InChIKeyNJOLBMRDKBIDCF-UHFFFAOYSA-N
MW316.17 g/mol
LogP1.70
Rot. Bonds2

About N-[(5-bromo-2-fluorophenyl)methyl]piperazine-1-carboxamide

N-[(5-bromo-2-fluorophenyl)methyl]piperazine-1-carboxamide (PubChem CID 115171561) has the molecular formula C12H15BrFN3O and a molecular weight of 316.17 g/mol. Its IUPAC name is N-[(5-bromo-2-fluorophenyl)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(5-bromo-2-fluorophenyl)methyl]piperazine-1-carboxamide
PubChem CID115171561
Molecular FormulaC12H15BrFN3O
Molecular Weight316.17 g/mol
Exact Mass315.04
IUPAC NameN-[(5-bromo-2-fluorophenyl)methyl]piperazine-1-carboxamide
SMILESO=C(NCc1cc(Br)ccc1F)N1CCNCC1
InChIInChI=1S/C12H15BrFN3O/c13-10-1-2-11(14)9(7-10)8-16-12(18)17-5-3-15-4-6-17/h1-2,7,15H,3-6,8H2,(H,16,18)
InChIKeyNJOLBMRDKBIDCF-UHFFFAOYSA-N
XLogP1.70
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.17
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(5-bromo-2-fluorophenyl)methyl]-4-cyclopropyl-1,4-diazepane-1-carboxamide
CID 49124698
N-[[4-(4-chlorophenyl)-2-fluorophenyl]methyl]piperazine-1-carboxamide
CID 46884034
N-[(5-bromo-2-fluorophenyl)methyl]-N-methylpiperazine-1-carboxamide
CID 115171586
N-[(2-bromophenyl)methyl]piperazine-1-carboxamide
CID 83559377
N-[(5-bromo-2-fluorophenyl)methyl]-1-methylpiperazine-2-carboxamide
CID 115177804
1-[(5-bromo-2-fluorophenyl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122122233
N-(4-bromo-2-fluorophenyl)piperazine-1-carboxamide
CID 171854873
2-[(5-bromo-2-fluorophenyl)methyl-methylamino]-1-piperazin-1-ylethanone
CID 61018400
N-[(5-bromo-2-fluorophenyl)methyl]-2-piperidin-4-yloxyacetamide
CID 63875885
N-[(5-bromo-2-fluorophenyl)methyl]-4-fluorobenzamide
CID 46460791
2-(azetidin-3-ylidene)-N-[(5-bromo-2-fluorophenyl)methyl]propanamide
CID 116677377
N-[(2,5-difluorophenyl)methyl]-4-[(3R)-pyrrolidin-3-yl]piperazine-1-carboxamide
CID 126422700

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]piperazine-1-carboxamide?
The IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]piperazine-1-carboxamide (CID 115171561) is N-[(5-bromo-2-fluorophenyl)methyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[(5-bromo-2-fluorophenyl)methyl]piperazine-1-carboxamide?
The canonical SMILES for N-[(5-bromo-2-fluorophenyl)methyl]piperazine-1-carboxamide is O=C(NCc1cc(Br)ccc1F)N1CCNCC1.
What is the InChIKey of N-[(5-bromo-2-fluorophenyl)methyl]piperazine-1-carboxamide?
The InChIKey is NJOLBMRDKBIDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFN3O/c13-10-1-2-11(14)9(7-10)8-16-12(18)17-5-3-15-4-6-17/h1-2,7,15H,3-6,8H2,(H,16,18).
What are the key properties of N-[(5-bromo-2-fluorophenyl)methyl]piperazine-1-carboxamide?
N-[(5-bromo-2-fluorophenyl)methyl]piperazine-1-carboxamide has a molecular weight of 316.17 g/mol, XLogP of 1.70, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-fluorophenyl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 115171561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).